8-[(3-carboxy-1H-pyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 390288
• 分子式: C15H20N4O5
• 平均质量: 336.3431
• 单一同位素质量: 336.14336976
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(n[nH]c1)C(=O)O)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c[nH]nc1C(=O)O)C
• InChI: InChI=1S/C15H20N4O5/c1-18-11(20)6-10(13(21)22)15(18)2-4-19(5-3-15)8-9-7-16-17-12(9)14(23)24/h7,10H,2-6,8H2,1H3,(H,16,17)(H,21,22)(H,23,24)
• InChIKey: BLSSWWUXGMCCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-carboxy-1H-pyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3-carboxy-1H-pyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(3-carboxy-1H-pyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.745028
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.5181184
• LogD (pH = 7.4): -7.0670285
• Log P: -3.892866
• 摩尔折射率: 83.7654 cm^3
• 极化性: 31.704517 Å^3
• 极化表面积: 126.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.1
• LOG S: -2.02
• 极化表面积: 126.83 Å^2
• 可自由旋转的化学键: 4